2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide

C20H23ClN4O3 — CID 135877791

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C20H23ClN4O3/c21-17-4-2-1-3-16(17)13-24-7-9-25(10-8-24)14-20(28)23-22-12-15-5-6-18(26)19(27)11-15/h1-6,11-12,26-27H,7-10,13-14H2,(H,23,28)/b22-12-
InChIKeyPQIXWVZJFSWYDG-UUYOSTAYSA-N
MW402.88 g/mol
LogP2.02
Rot. Bonds6

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 135877791) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID135877791
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C20H23ClN4O3/c21-17-4-2-1-3-16(17)13-24-7-9-25(10-8-24)14-20(28)23-22-12-15-5-6-18(26)19(27)11-15/h1-6,11-12,26-27H,7-10,13-14H2,(H,23,28)/b22-12-
InChIKeyPQIXWVZJFSWYDG-UUYOSTAYSA-N
XLogP2.02
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6885049
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6885952
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135635808
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 3766448
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6887785
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6290155
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887474
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6159492
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135416263
4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
CID 5127366
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
CID 4300448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide (CID 135877791) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide is O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C\c1ccc(O)c(O)c1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is PQIXWVZJFSWYDG-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-17-4-2-1-3-16(17)13-24-7-9-25(10-8-24)14-20(28)23-22-12-15-5-6-18(26)19(27)11-15/h1-6,11-12,26-27H,7-10,13-14H2,(H,23,28)/b22-12-.
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 402.88 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).